Abstract:
Making complex structures out of nanoparticles or polymers, be they for photonic computing or solar cells, typically involves a lot of expensive and time-consuming trial and error in the lab. Theorists hope to simplify the process by developing computer models that will generate recipes that always come out right, but so far, the ones that they've made have been too complex to realize in the lab. Now, in the hope of making these algorithms useful to chemists, computer scientists at Microsoft have simplified a model that creates recipes for self-assembling materials.

The new Microsoft models, described this week in the Proceedings of the National Academy of Sciences, are intended to speed the design of new self-assembled structures. Using trial and error, materials scientists have employed nanoparticles to make structures on what's called the mesoscale. These ordered arrangements of nanoscale particles can have remarkable optical, electrical, and other properties but are difficult to create. "Theory there is sorely lacking," says Mila Boncheva, a senior scientist at Firmenich, in Geneva, who played an important role in early research on this kind of self-assembly at Harvard University.